2-(2,5-dimethylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide

C26H29N3O3 — CID 59579383

IUPAC2-(2,5-dimethylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide
SMILESCc1ccc(C)c(CC(=O)Nc2cccc3c(=O)n(CCCN4CCCC4=O)ccc23)c1
InChIInChI=1S/C26H29N3O3/c1-18-9-10-19(2)20(16-18)17-24(30)27-23-7-3-6-22-21(23)11-15-29(26(22)32)14-5-13-28-12-4-8-25(28)31/h3,6-7,9-11,15-16H,4-5,8,12-14,17H2,1-2H3,(H,27,30)
InChIKeyDHAABWWLLZQORQ-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.81
Rot. Bonds7

About 2-(2,5-dimethylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide

2-(2,5-dimethylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide (PubChem CID 59579383) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide
PubChem CID59579383
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name2-(2,5-dimethylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide
SMILESCc1ccc(C)c(CC(=O)Nc2cccc3c(=O)n(CCCN4CCCC4=O)ccc23)c1
InChIInChI=1S/C26H29N3O3/c1-18-9-10-19(2)20(16-18)17-24(30)27-23-7-3-6-22-21(23)11-15-29(26(22)32)14-5-13-28-12-4-8-25(28)31/h3,6-7,9-11,15-16H,4-5,8,12-14,17H2,1-2H3,(H,27,30)
InChIKeyDHAABWWLLZQORQ-UHFFFAOYSA-N
XLogP3.81
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide?
The IUPAC name of 2-(2,5-dimethylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide (CID 59579383) is 2-(2,5-dimethylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide is Cc1ccc(C)c(CC(=O)Nc2cccc3c(=O)n(CCCN4CCCC4=O)ccc23)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide?
The InChIKey is DHAABWWLLZQORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18-9-10-19(2)20(16-18)17-24(30)27-23-7-3-6-22-21(23)11-15-29(26(22)32)14-5-13-28-12-4-8-25(28)31/h3,6-7,9-11,15-16H,4-5,8,12-14,17H2,1-2H3,(H,27,30).
What are the key properties of 2-(2,5-dimethylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide?
2-(2,5-dimethylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide has a molecular weight of 431.54 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]acetamide is sourced from PubChem (CID 59579383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).